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Issue 11, 2009
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Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

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Abstract

We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those of hypothetical porous ZIFs. We show that the total energy of ZIFs decreases with increasing density, in a similar fashion to the alumino-silicate zeolites, but with a more complex energy landscape. The computational evaluation of the stability of hypothetical ZIFs is useful in the search for viable synthesis targets. Our results suggest that a number of hitherto undiscovered nanoporous topologies should be amenable to synthesis (CAN, ATN) and that even the most open framework types might be obtained with appropriately substituted ligands.

Graphical abstract: Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

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Publication details

The article was received on 01 Jul 2009, accepted on 03 Jul 2009 and first published on 24 Jul 2009


Article type: Communication
DOI: 10.1039/B912997A
Citation: CrystEngComm, 2009,11, 2272-2276
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    Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

    D. W. Lewis, A. R. Ruiz-Salvador, A. Gómez, L. M. Rodriguez-Albelo, F. Coudert, B. Slater, A. K. Cheetham and C. Mellot-Draznieks, CrystEngComm, 2009, 11, 2272
    DOI: 10.1039/B912997A

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